[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate

C19H21N3O4S — CID 7587342

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccccc3NCCO)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21N3O4S/c1-10-12(3)27-18-15(10)17(24)21-16(22-18)11(2)26-19(25)13-6-4-5-7-14(13)20-8-9-23/h4-7,11,20,23H,8-9H2,1-3H3,(H,21,22,24)/t11-/m1/s1
InChIKeyQIARQLSFRWZRPH-LLVKDONJSA-N
MW387.46 g/mol
LogP2.92
Rot. Bonds6

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7587342) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7587342
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccccc3NCCO)[nH]c(=O)c2c1C
InChIInChI=1S/C19H21N3O4S/c1-10-12(3)27-18-15(10)17(24)21-16(22-18)11(2)26-19(25)13-6-4-5-7-14(13)20-8-9-23/h4-7,11,20,23H,8-9H2,1-3H3,(H,21,22,24)/t11-/m1/s1
InChIKeyQIARQLSFRWZRPH-LLVKDONJSA-N
XLogP2.92
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
CID 16796751
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
CID 16522901
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
CID 98393727
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate (CID 7587342) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate is Cc1sc2nc([C@@H](C)OC(=O)c3ccccc3NCCO)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is QIARQLSFRWZRPH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-12(3)27-18-15(10)17(24)21-16(22-18)11(2)26-19(25)13-6-4-5-7-14(13)20-8-9-23/h4-7,11,20,23H,8-9H2,1-3H3,(H,21,22,24)/t11-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7587342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).